CID 44595848
Cnv-2197944
Structural Information
- Molecular Formula
- C19H20F3N3O3S
- SMILES
- C[C@H]1CN(CCN1C(=O)C2=C(N=CC=C2)C)S(=O)(=O)C3=CC=C(C=C3)C(F)(F)F
- InChI
- InChI=1S/C19H20F3N3O3S/c1-13-12-24(10-11-25(13)18(26)17-4-3-9-23-14(17)2)29(27,28)16-7-5-15(6-8-16)19(20,21)22/h3-9,13H,10-12H2,1-2H3/t13-/m0/s1
- InChIKey
- BLFJGFDZMABYMY-ZDUSSCGKSA-N
- Compound name
- (2-methylpyridin-3-yl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 428.12502 | 197.8 |
[M+Na]+ | 450.10696 | 205.2 |
[M-H]- | 426.11046 | 199.3 |
[M+NH4]+ | 445.15156 | 203.6 |
[M+K]+ | 466.08090 | 198.8 |
[M+H-H2O]+ | 410.11500 | 185.3 |
[M+HCOO]- | 472.11594 | 202.3 |
[M+CH3COO]- | 486.13159 | 222.7 |
[M+Na-2H]- | 448.09241 | 196.8 |
[M]+ | 427.11719 | 194.1 |
[M]- | 427.11829 | 194.1 |